کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5360067 | 1503687 | 2013 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles study of α2-Ti3Al(0 0 0 1) surface and γ-TiAl(1 1 1)/α2-Ti3Al(0 0 0 1) interfaces
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First principles study of α2-Ti3Al(0 0 0 1) surface and γ-TiAl(1 1 1)/α2-Ti3Al(0 0 0 1) interfaces First principles study of α2-Ti3Al(0 0 0 1) surface and γ-TiAl(1 1 1)/α2-Ti3Al(0 0 0 1) interfaces](/preview/png/5360067.png)
چکیده انگلیسی
The α2-Ti3Al(0 0 0 1) surface and γ-TiAl(1 1 1)/α2-Ti3Al(0 0 0 1) interfaces with six orientation relationships are studied by using the first-principle density functional theory. The calculated results indicate that the Ti3Al(0 0 0 1) surface has a higher surface energy (1.964 J/m2) and larger surface relaxations, compared with the γ-TiAl(1 1 1) surface. For the γ-TiAl(1 1 1)/α2-Ti3Al(0 0 0 1) interface structures, the work of separation along Ti3Al(0 0 0 1) cleavage plane is larger than that along TiAl(1 1 1) plane. In the interface region, the bonding strengths between Ti3Al layers and between TiAl layers are smaller than those along Ti3Al(0 0 0 1) plane and TiAl(1 1 1) plane in the bulk materials, respectively. The heterogeneous interface would be the weak link in the material, and the bonding strength of interface depends on the weaker one of the two phases. The bonding characteristics of interface are analyzed by the electron local function.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 276, 1 July 2013, Pages 198-202
Journal: Applied Surface Science - Volume 276, 1 July 2013, Pages 198-202
نویسندگان
Lu Wang, Jia-Xiang Shang, Fu-He Wang, Yue Zhang,